(Z)-2-cyano-3-[3-ethoxy-4-(2-phenylsulfanylethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

C23H22N4O5S3 — CID 170918042

About (Z)-2-cyano-3-[3-ethoxy-4-(2-phenylsulfanylethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

(Z)-2-cyano-3-[3-ethoxy-4-(2-phenylsulfanylethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 170918042) has the molecular formula C23H22N4O5S3 and a molecular weight of 530.65 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-ethoxy-4-(2-phenylsulfanylethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[3-ethoxy-4-(2-phenylsulfanylethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• PubChem CID: 170918042
• Molecular Formula: C23H22N4O5S3
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.08
• IUPAC Name: (Z)-2-cyano-3-[3-ethoxy-4-(2-phenylsulfanylethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• SMILES: CCOc1cc(/C=C(/C#N)C(=O)Nc2nc(S(C)(=O)=O)ns2)ccc1OCCSc1ccccc1
• InChI: InChI=1S/C23H22N4O5S3/c1-3-31-20-14-16(9-10-19(20)32-11-12-33-18-7-5-4-6-8-18)13-17(15-24)21(28)25-22-26-23(27-34-22)35(2,29)30/h4-10,13-14H,3,11-12H2,1-2H3,(H,25,26,27,28)/b17-13-
• InChIKey: MDMKYPGMGVFLJC-LGMDPLHJSA-N
• XLogP: 4.06
• TPSA: 131.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[3-ethoxy-4-(2-phenylsulfanylethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[3-ethoxy-4-(2-phenylsulfanylethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (CID 170918042) is (Z)-2-cyano-3-[3-ethoxy-4-(2-phenylsulfanylethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[3-ethoxy-4-(2-phenylsulfanylethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[3-ethoxy-4-(2-phenylsulfanylethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)Nc2nc(S(C)(=O)=O)ns2)ccc1OCCSc1ccccc1.

What is the InChIKey of (Z)-2-cyano-3-[3-ethoxy-4-(2-phenylsulfanylethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

The InChIKey is MDMKYPGMGVFLJC-LGMDPLHJSA-N. The full InChI is InChI=1S/C23H22N4O5S3/c1-3-31-20-14-16(9-10-19(20)32-11-12-33-18-7-5-4-6-8-18)13-17(15-24)21(28)25-22-26-23(27-34-22)35(2,29)30/h4-10,13-14H,3,11-12H2,1-2H3,(H,25,26,27,28)/b17-13-.

What are the key properties of (Z)-2-cyano-3-[3-ethoxy-4-(2-phenylsulfanylethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

(Z)-2-cyano-3-[3-ethoxy-4-(2-phenylsulfanylethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 530.65 g/mol, XLogP of 4.06, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[3-ethoxy-4-(2-phenylsulfanylethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 170918042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).